The MDAnalysis Toolkits Registry
☆19Oct 4, 2026Updated this week
Alternatives and similar repositories for MDAKits
Users that are interested in MDAKits are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆29May 2, 2020Updated 6 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Updated this week
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 8 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆34Nov 5, 2025Updated 11 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- CHAP is a tool for the functional annotation of ion channel structures:☆22Jan 17, 2024Updated 2 years ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆37Jun 20, 2026Updated 3 months ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 6 months ago
- Lab policies, training, style guides, etc.☆35Jul 25, 2026Updated 2 months ago
- Weighted Ensemble simulation framework in Python☆61Sep 3, 2026Updated last month
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆49Aug 19, 2024Updated 2 years ago
- ☆24Jan 16, 2024Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆30Oct 14, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A python toolkit for analysing membrane protein-lipid interactions.☆72Mar 30, 2026Updated 6 months ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Updated this week
- TS2CG: Conversion of triangulated surfaces to (coarse grain) membrane models for molecular simulation☆31Apr 17, 2025Updated last year
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 years ago
- Martini 3 small molecule database☆73May 13, 2026Updated 4 months ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆36Sep 13, 2023Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Conversion tool for molecular simulations☆230Jan 22, 2026Updated 8 months ago
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13Aug 28, 2026Updated last month
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 10 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- 📐 Symmetry-corrected RMSD in Python☆124Updated this week
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 8 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Oct 31, 2024Updated last year
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆40Sep 7, 2026Updated last month
- A fast sampling and analysis tool for biomolecules☆18Aug 2, 2026Updated 2 months ago
- Infrastructure to implement and train NNPs☆28Updated this week
- Metal and Water prediction☆16Feb 5, 2025Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆38Aug 20, 2025Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆27Jul 19, 2021Updated 5 years ago